methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate

C12H16BrNO3 — CID 65323693

IUPACmethyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cc(OC)ccc1Br
InChIInChI=1S/C12H16BrNO3/c1-8(12(15)17-3)14-7-9-6-10(16-2)4-5-11(9)13/h4-6,8,14H,7H2,1-3H3
InChIKeyFZZAQEVQXARQLS-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.11
Rot. Bonds5

About methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate

methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate (PubChem CID 65323693) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate
PubChem CID65323693
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Namemethyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cc(OC)ccc1Br
InChIInChI=1S/C12H16BrNO3/c1-8(12(15)17-3)14-7-9-6-10(16-2)4-5-11(9)13/h4-6,8,14H,7H2,1-3H3
InChIKeyFZZAQEVQXARQLS-UHFFFAOYSA-N
XLogP2.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-bromophenyl)methylamino]propanoate
CID 60691069
2-[(2-bromo-5-methoxyphenyl)methylamino]-N,4-dimethylpentanamide
CID 103827953
6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid
CID 65322752
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428
2-amino-N-[(2-bromo-5-methoxyphenyl)methyl]acetamide
CID 119297083
N-[(2-bromo-5-methoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271187
N-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine
CID 83186503
N-[(2-bromo-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 65323834
2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 102563008
(1R)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81355551
(1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81354425

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate?
The IUPAC name of methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate (CID 65323693) is methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate is COC(=O)C(C)NCc1cc(OC)ccc1Br.
What is the InChIKey of methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate?
The InChIKey is FZZAQEVQXARQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-8(12(15)17-3)14-7-9-6-10(16-2)4-5-11(9)13/h4-6,8,14H,7H2,1-3H3.
What are the key properties of methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate?
methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate has a molecular weight of 302.17 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate is sourced from PubChem (CID 65323693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).